MMsINC Database Search


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MMsINC code: MMs00924446

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(C2CCCCC2)C(Nc2ccc(cc2)C)c2ncccc12

InChI:

InChI=1/C20H23N3O/c1-14-9-11-15(12-10-14)22-19-18-17(8-5-13-21-18)20(24)23(19)16-6-3-2-4-7-16/h5,8-13,16,19,22H,2-4,6-7H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9057 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.85879	SlogP: 4.38472	Reactive groups: 0

Topological Properties
Globularity: 0.143738	Sterimol/B1: 3.20586	Sterimol/B2: 4.25739	Sterimol/B3: 6.09106
Sterimol/B4: 7.58046	Sterimol/L: 14.4415

Surface and Volume Properties
Accessible surface: 579.637	Positive charged surface: 387.171	Negative charged surface: 192.466	Volume: 326
Hydrophobic surface: 527.328	Hydrophilic surface: 52.309

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.