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MMsINC code: MMs01184429

Type: Ionized
Formula: C₂₁H₃₂N₅O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)NCC

InChI:

InChI=1/C21H31N5O2/c1-3-22-21(27)26(11-10-24-12-14-28-15-13-24)17-20-23-8-9-25(20)16-19-6-4-18(2)5-7-19/h4-9H,3,10-17H2,1-2H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7664 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -2.3303	SlogP: 1.21922	Reactive groups: 0

Topological Properties
Globularity: 0.182142	Sterimol/B1: 2.06883	Sterimol/B2: 2.48131	Sterimol/B3: 7.38238
Sterimol/B4: 10.8283	Sterimol/L: 16.2829

Surface and Volume Properties
Accessible surface: 703.465	Positive charged surface: 549.922	Negative charged surface: 153.543	Volume: 404.5
Hydrophobic surface: 595.267	Hydrophilic surface: 108.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01184428
COMGENEX-ZINC06689317