MMsINC Database Search


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MMsINC code: MMs02983568

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(NC1CCCCC1C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C20H27N3O/c1-4-15-16(5-2)22-19-12-14(10-11-18(19)21-15)20(24)23-17-9-7-6-8-13(17)3/h10-13,17H,4-9H2,1-3H3,(H,23,24)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.769 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.53344	SlogP: 4.06304	Reactive groups: 0

Topological Properties
Globularity: 0.0621212	Sterimol/B1: 2.30286	Sterimol/B2: 4.08267	Sterimol/B3: 4.27536
Sterimol/B4: 6.62589	Sterimol/L: 16.842

Surface and Volume Properties
Accessible surface: 613.996	Positive charged surface: 421.546	Negative charged surface: 192.449	Volume: 339.375
Hydrophobic surface: 490.836	Hydrophilic surface: 123.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.