MMsINC Database Search


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MMsINC code: MMs00659947

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H25N3O2/c1-15-5-4-6-20(16(15)2)23-11-13-24(14-12-23)21(26)18-7-9-19(10-8-18)22-17(3)25/h4-10H,11-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.592 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.13945	SlogP: 3.22424	Reactive groups: 0

Topological Properties
Globularity: 0.0718056	Sterimol/B1: 2.61435	Sterimol/B2: 3.30803	Sterimol/B3: 5.49552
Sterimol/B4: 6.46126	Sterimol/L: 19.8411

Surface and Volume Properties
Accessible surface: 621.507	Positive charged surface: 406.611	Negative charged surface: 214.896	Volume: 354.375
Hydrophobic surface: 527.316	Hydrophilic surface: 94.191

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.