MMsINC Database Search


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MMsINC code: MMs03429576

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O=C1N(CCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C

InChI:

InChI=1/C21H27N5O2/c1-5-11-24-19(27)17-18(23(4)21(24)28)22-20-25(12-14(3)13-26(17)20)16-9-7-15(6-2)8-10-16/h7-10,14H,5-6,11-13H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2777 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.08745	SlogP: 3.34077	Reactive groups: 0

Topological Properties
Globularity: 0.0455154	Sterimol/B1: 3.15527	Sterimol/B2: 4.11096	Sterimol/B3: 4.81809
Sterimol/B4: 7.61623	Sterimol/L: 18.3925

Surface and Volume Properties
Accessible surface: 674.491	Positive charged surface: 502.691	Negative charged surface: 171.8	Volume: 380.375
Hydrophobic surface: 517.88	Hydrophilic surface: 156.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.