MMsINC Database Search


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MMsINC code: MMs03457121

Type: Neutral
Formula: C₂₃H₂₉N₅O₂

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)(C)C

InChI:

InChI=1/C23H29N5O2/c1-23(2,3)26-19-6-5-9-24-21(19)27-10-12-28(13-11-27)22(29)20-15-16-14-17(30-4)7-8-18(16)25-20/h5-9,14-15,25-26H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.262 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -3.62002	SlogP: 3.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0523932	Sterimol/B1: 3.1823	Sterimol/B2: 3.95166	Sterimol/B3: 4.53109
Sterimol/B4: 6.28802	Sterimol/L: 21.1168

Surface and Volume Properties
Accessible surface: 696.928	Positive charged surface: 496.594	Negative charged surface: 194.921	Volume: 401.375
Hydrophobic surface: 566.614	Hydrophilic surface: 130.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.