MMsINC Database Search


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MMsINC code: MMs03533568

Type: Neutral
Formula: C₂₂H₃₂N₆O₃+2

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCCO)CN1CC[NH+](CC1)Cc1ccccc
1)C

InChI:

InChI=1/C22H30N6O3/c1-24-20-19(21(30)25(2)22(24)31)28(9-6-14-29)18(23-20)16-27-12-10-26(11-13-27)15-17-7-4-3-5-8-17/h3-5,7-8,29H,6,9-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6724 kcal/mol

Physical Properties
Molecular Weight: 428.537 g/mol	logS: -2.15668	SlogP: 0.0263	Reactive groups: 0

Topological Properties
Globularity: 0.115455	Sterimol/B1: 2.32962	Sterimol/B2: 3.49386	Sterimol/B3: 5.57298
Sterimol/B4: 10.0838	Sterimol/L: 18.1012

Surface and Volume Properties
Accessible surface: 718.312	Positive charged surface: 569.932	Negative charged surface: 148.38	Volume: 421.75
Hydrophobic surface: 548.223	Hydrophilic surface: 170.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.