MMsINC Database Search


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MMsINC code: MMs02983569

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)=72.4853 kcal/mol

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

Topological Properties
Globularity: 0.0571615	Sterimol/B1: 2.55637	Sterimol/B2: 2.90914	Sterimol/B3: 5.55366
Sterimol/B4: 5.60373	Sterimol/L: 18.3006

Surface and Volume Properties
Accessible surface: 617.768	Positive charged surface: 425.352	Negative charged surface: 192.416	Volume: 338.875
Hydrophobic surface: 491.339	Hydrophilic surface: 126.429

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.