MMsINC Database Search


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MMsINC code: MMs00713101

Type: Ionized
Formula: C₂₁H₃₀N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H29N3O2/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21/h3-10,17,19,25H,11-16H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.47 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.53429	SlogP: 1.3498	Reactive groups: 0

Topological Properties
Globularity: 0.0252042	Sterimol/B1: 2.61891	Sterimol/B2: 3.04898	Sterimol/B3: 4.58192
Sterimol/B4: 4.97671	Sterimol/L: 22.763

Surface and Volume Properties
Accessible surface: 683.705	Positive charged surface: 524.115	Negative charged surface: 159.591	Volume: 374.625
Hydrophobic surface: 574.242	Hydrophilic surface: 109.463

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

MMs00713100
CHEMBRIDGE-ZINC02674797