MMsINC Database Search


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MMsINC code: MMs00842580

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(CCc2ccc(cc2)C)C(CC1)(C(=O)NC1CCCC1)C

InChI:

InChI=1/C20H28N2O2/c1-15-7-9-16(10-8-15)12-14-22-18(23)11-13-20(22,2)19(24)21-17-5-3-4-6-17/h7-10,17H,3-6,11-14H2,1-2H3,(H,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2655 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.64864	SlogP: 2.97739	Reactive groups: 0

Topological Properties
Globularity: 0.133291	Sterimol/B1: 3.77668	Sterimol/B2: 4.0123	Sterimol/B3: 4.53091
Sterimol/B4: 7.52865	Sterimol/L: 16.1367

Surface and Volume Properties
Accessible surface: 604.609	Positive charged surface: 393.822	Negative charged surface: 210.787	Volume: 344.125
Hydrophobic surface: 534.921	Hydrophilic surface: 69.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.