MMsINC Database Search


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MMsINC code: MMs01938049

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12ncc(c1N=C(C=C2NCc1cccnc1)CCC)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-2-7-18-12-20(23-14-16-8-6-11-22-13-16)26-21(25-18)19(15-24-26)17-9-4-3-5-10-17/h3-6,8-13,15,23H,2,7,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.995 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.68543	SlogP: 4.6859	Reactive groups: 0

Topological Properties
Globularity: 0.0467151	Sterimol/B1: 2.03579	Sterimol/B2: 3.19117	Sterimol/B3: 4.03732
Sterimol/B4: 9.98567	Sterimol/L: 18.4822

Surface and Volume Properties
Accessible surface: 643.088	Positive charged surface: 443.243	Negative charged surface: 199.846	Volume: 348.5
Hydrophobic surface: 562.113	Hydrophilic surface: 80.975

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.