MMsINC Database Search


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MMsINC code: MMs03328464

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2cc(ccc2n1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O/c1-14-3-6-17(7-4-14)21(25)24-11-9-16(10-12-24)20-22-18-8-5-15(2)13-19(18)23-20/h3-8,13,16H,9-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6067 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.88069	SlogP: 4.19954	Reactive groups: 0

Topological Properties
Globularity: 0.0575403	Sterimol/B1: 2.43727	Sterimol/B2: 2.9991	Sterimol/B3: 4.72424
Sterimol/B4: 7.40394	Sterimol/L: 18.5209

Surface and Volume Properties
Accessible surface: 613.987	Positive charged surface: 392.638	Negative charged surface: 221.349	Volume: 336.875
Hydrophobic surface: 543.698	Hydrophilic surface: 70.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.