MMsINC Database Search


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MMsINC code: MMs03883872

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1cnc2n(cc(c2c1NCC)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H20N4/c1-3-22-20-19-18(16-7-5-4-6-8-16)13-25(21(19)24-14-23-20)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.014 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -6.8678	SlogP: 4.82772	Reactive groups: 0

Topological Properties
Globularity: 0.0446572	Sterimol/B1: 3.18093	Sterimol/B2: 3.1888	Sterimol/B3: 4.0398
Sterimol/B4: 7.55641	Sterimol/L: 16.7282

Surface and Volume Properties
Accessible surface: 596.457	Positive charged surface: 385.799	Negative charged surface: 205.225	Volume: 335.625
Hydrophobic surface: 503.528	Hydrophilic surface: 92.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.