MMsINC Database Search


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MMsINC code: MMs01177618

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1cccnc1)CCCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O/c1-2-3-13-23(15-16-7-6-12-21-14-16)20(24)19-11-10-17-8-4-5-9-18(17)22-19/h4-12,14H,2-3,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.501 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.72044	SlogP: 4.3387	Reactive groups: 0

Topological Properties
Globularity: 0.101137	Sterimol/B1: 2.1522	Sterimol/B2: 2.93134	Sterimol/B3: 4.56435
Sterimol/B4: 9.27821	Sterimol/L: 15.5008

Surface and Volume Properties
Accessible surface: 563.575	Positive charged surface: 362.122	Negative charged surface: 196.262	Volume: 326.75
Hydrophobic surface: 483.98	Hydrophilic surface: 79.595

Pharmacophoric Properties
Hydrogen bond donors: 0	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.