MMsINC Database Search


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MMsINC code: MMs03697808

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

O=C1N(C)C(=O)NC(N2CCC(CC2)Cc2ccccc2)=C1Cc1ccc(cc1)C

InChI:

InChI=1/C25H29N3O2/c1-18-8-10-20(11-9-18)17-22-23(26-25(30)27(2)24(22)29)28-14-12-21(13-15-28)16-19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4706 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -5.64412	SlogP: 3.88536	Reactive groups: 0

Topological Properties
Globularity: 0.123812	Sterimol/B1: 2.27033	Sterimol/B2: 3.45802	Sterimol/B3: 5.3233
Sterimol/B4: 10.7023	Sterimol/L: 15.7672

Surface and Volume Properties
Accessible surface: 681.806	Positive charged surface: 456.222	Negative charged surface: 225.584	Volume: 405.75
Hydrophobic surface: 587.771	Hydrophilic surface: 94.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.