MMsINC Database Search


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MMsINC code: MMs01181974

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CCCc1ccccc1)c1ccncc1

InChI:

InChI=1/C19H20N4O/c24-19(17-8-10-20-11-9-17)23(15-18-21-12-13-22-18)14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13H,4,7,14-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3452 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.40196	SlogP: 3.34627	Reactive groups: 0

Topological Properties
Globularity: 0.0763942	Sterimol/B1: 3.29626	Sterimol/B2: 4.0589	Sterimol/B3: 4.07403
Sterimol/B4: 7.64164	Sterimol/L: 16.0518

Surface and Volume Properties
Accessible surface: 579.112	Positive charged surface: 386.872	Negative charged surface: 192.239	Volume: 320.625
Hydrophobic surface: 468.857	Hydrophilic surface: 110.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.