MMsINC Database Search


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MMsINC code: MMs00854602

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n12nc(nc1NC(CC2c1ccccc1)c1ccc(cc1)CC)N

InChI:

InChI=1/C19H21N5/c1-2-13-8-10-14(11-9-13)16-12-17(15-6-4-3-5-7-15)24-19(21-16)22-18(20)23-24/h3-11,16-17H,2,12H2,1H3,(H3,20,21,22,23)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0091 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -5.47376	SlogP: 3.75997	Reactive groups: 0

Topological Properties
Globularity: 0.101445	Sterimol/B1: 3.44306	Sterimol/B2: 4.09629	Sterimol/B3: 4.79177
Sterimol/B4: 7.29939	Sterimol/L: 15.5365

Surface and Volume Properties
Accessible surface: 595.641	Positive charged surface: 385.431	Negative charged surface: 210.209	Volume: 319.125
Hydrophobic surface: 427.288	Hydrophilic surface: 168.353

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