MMsINC Database Search


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MMsINC code: MMs03389345

Type: Neutral
Formula: C₂₀H₂₄N₅O₃+

SMILES:

O=C1N(CCCO)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccc(cc1)CC)C)C

InChI:

InChI=1/C20H23N5O3/c1-4-14-6-8-15(9-7-14)25-13(2)12-24-16-17(21-19(24)25)22(3)20(28)23(18(16)27)10-5-11-26/h6-9,12,26H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3178 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -4.47645	SlogP: 1.80929	Reactive groups: 0

Topological Properties
Globularity: 0.0364157	Sterimol/B1: 3.17899	Sterimol/B2: 3.45003	Sterimol/B3: 3.82287
Sterimol/B4: 8.00188	Sterimol/L: 19.9864

Surface and Volume Properties
Accessible surface: 659.276	Positive charged surface: 493.391	Negative charged surface: 165.885	Volume: 364
Hydrophobic surface: 469.218	Hydrophilic surface: 190.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.