MMsINC Database Search


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MMsINC code: MMs01192320

Type: Neutral
Formula: C₂₅H₃₃N₃O₂

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCC)C(=O)N(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C25H33N3O2/c1-5-15-28-22-13-10-14-24(30-6-2)21(22)18-23(28)25(29)27(17-16-26(3)4)19-20-11-8-7-9-12-20/h7-14,18H,5-6,15-17,19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.754 kcal/mol

Physical Properties
Molecular Weight: 407.558 g/mol	logS: -4.33421	SlogP: 5.1868	Reactive groups: 0

Topological Properties
Globularity: 0.122624	Sterimol/B1: 2.41517	Sterimol/B2: 3.53337	Sterimol/B3: 4.43863
Sterimol/B4: 10.7727	Sterimol/L: 16.1025

Surface and Volume Properties
Accessible surface: 691.744	Positive charged surface: 495.93	Negative charged surface: 190.992	Volume: 429.625
Hydrophobic surface: 619.11	Hydrophilic surface: 72.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs01192321
COMGENEX-ZINC06713252