MMsINC Database Search


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MMsINC code: MMs01195472

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O=C(N1CCC(CC1)C)c1cc(NC(=O)CCC)ccc1N(C)C

InChI:

InChI=1/C19H29N3O2/c1-5-6-18(23)20-15-7-8-17(21(3)4)16(13-15)19(24)22-11-9-14(2)10-12-22/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.294 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.54824	SlogP: 3.3633	Reactive groups: 0

Topological Properties
Globularity: 0.0932711	Sterimol/B1: 3.29987	Sterimol/B2: 3.59661	Sterimol/B3: 4.16088
Sterimol/B4: 8.388	Sterimol/L: 16.6358

Surface and Volume Properties
Accessible surface: 622.325	Positive charged surface: 495.677	Negative charged surface: 126.647	Volume: 345.25
Hydrophobic surface: 513.574	Hydrophilic surface: 108.751

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.