MMsINC Database Search


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MMsINC code: MMs01735205

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CC)Cc1ccc(cc1)C

InChI:

InChI=1/C21H21N5/c1-3-16-8-10-18(11-9-16)25-20-19-12-24-26(21(19)23-14-22-20)13-17-6-4-15(2)5-7-17/h4-12,14H,3,13H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5235 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.39151	SlogP: 4.75539	Reactive groups: 0

Topological Properties
Globularity: 0.0650272	Sterimol/B1: 4.16211	Sterimol/B2: 4.2508	Sterimol/B3: 4.54283
Sterimol/B4: 4.6481	Sterimol/L: 20.2101

Surface and Volume Properties
Accessible surface: 637.7	Positive charged surface: 433.879	Negative charged surface: 198.701	Volume: 349
Hydrophobic surface: 531.772	Hydrophilic surface: 105.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.